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{
"id": "jvasp-44395",
"created_at": "2022-09-04T14:38:31.198959Z",
"updated_at": "2022-09-04T14:38:31.198992Z",
"structure_string": "Li2 Sc1 Fe1 Si4 O12\n1.0\n4.829954 4.367711 0.010626\n-4.829954 4.367711 -0.010626\n-1.811237 0.000000 5.015968\nLi Sc Fe Si O\n2 1 1 4 12\ndirect\n0.745601 0.745601 0.750000 Li\n0.246502 0.246502 0.250000 Li\n0.092720 0.092720 0.750000 Sc\n0.905204 0.905205 0.250000 Fe\n0.209682 0.611626 0.758633 Si\n0.394534 0.790587 0.266886 Si\n0.611626 0.209683 0.741368 Si\n0.790586 0.394534 0.233115 Si\n0.887564 0.636219 0.158514 O\n0.664346 0.368021 0.469834 O\n0.374088 0.114095 0.653924 O\n0.627350 0.353074 0.959248 O\n0.368021 0.664346 0.030166 O\n0.200689 0.962133 0.164782 O\n0.353074 0.627351 0.540753 O\n0.114094 0.374089 0.846077 O\n0.791126 0.024839 0.866726 O\n0.024838 0.791126 0.633274 O\n0.636219 0.887564 0.341486 O\n0.962133 0.200689 0.335218 O\n",
"nsites": 20,
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"elements": [
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"density_atomic": 0.09442858473816641,
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"volume_molar": 6.377455276596932,
"formula_full": "Li2 Sc1 Fe1 Si4 O12",
"formula_reduced": "Li2ScFe(SiO3)4",
"formula_anonymous": "ABC2D4E12",
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{
"id": "jvasp-46403",
"created_at": "2022-09-04T14:38:10.760045Z",
"updated_at": "2022-09-04T14:38:10.760082Z",
"structure_string": "Li1 Sb1 Te2 W1 O12\n1.0\n5.084708 0.003518 0.001537\n-0.004477 5.332048 -0.048297\n-0.021744 -0.457611 7.357129\nLi Sb Te W O\n1 1 2 1 12\ndirect\n0.998716 0.578382 0.715288 Li\n0.499301 0.500071 0.491329 Sb\n0.503904 0.507095 -0.000941 Te\n0.000447 0.003702 0.496480 Te\n0.001711 0.012926 0.004065 W\n0.694572 0.193485 0.940042 O\n0.821232 0.314707 0.569521 O\n0.193329 0.310945 0.058447 O\n0.637448 0.505743 0.241295 O\n0.364408 0.496926 0.753068 O\n0.166121 0.679261 0.443874 O\n0.875381 0.005828 0.246634 O\n0.303087 0.811583 0.057746 O\n0.112019 -0.009880 0.752415 O\n0.316804 0.173300 0.431374 O\n0.812186 0.690332 0.933859 O\n0.699338 0.811201 0.572704 O\n",
"nsites": 17,
"nelements": 5,
"elements": [
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"Sb",
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"W",
"O"
],
"chemical_system": "Li-O-Sb-Te-W",
"density": 6.328287481376859,
"density_atomic": 0.08527555914032568,
"volume": 199.35372070707334,
"volume_molar": 7.061977453692483,
"formula_full": "Li1 Sb1 Te2 W1 O12",
"formula_reduced": "LiSbTe2WO12",
"formula_anonymous": "ABCD2E12",
"energy_above_hull": 2.9308525666666663,
"spacegroup": 1
},
{
"id": "jvasp-50062",
"created_at": "2022-09-04T14:36:58.549611Z",
"updated_at": "2022-09-04T14:36:58.549638Z",
"structure_string": "Li2 Sb2 P2 H2 O10\n1.0\n5.252587 -0.022647 0.006497\n-0.799257 5.786888 0.004272\n-2.353156 -2.523825 7.056091\nLi Sb P H O\n2 2 2 2 10\ndirect\n0.735462 0.400447 0.834473 Li\n0.264538 0.599553 0.165527 Li\n-0.000000 0.000000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.678779 0.375246 0.222759 P\n0.321220 0.624754 0.777241 P\n0.397427 0.046617 0.327096 H\n0.602573 0.953384 0.672904 H\n0.671704 0.636670 0.335504 O\n0.605827 0.727627 0.941622 O\n0.091794 0.617059 0.866028 O\n0.908205 0.382942 0.133972 O\n0.787857 0.070847 0.722859 O\n0.328296 0.363330 0.664496 O\n0.715646 0.207795 0.346251 O\n0.284354 0.792206 0.653749 O\n0.394173 0.272374 0.058378 O\n0.212143 0.929154 0.277141 O\n",
"nsites": 18,
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"elements": [
"Li",
"Sb",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-Sb",
"density": 3.7262660406378605,
"density_atomic": 0.08391272128264272,
"volume": 214.5085956558447,
"volume_molar": 7.176671984830119,
"formula_full": "Li2 Sb2 P2 H2 O10",
"formula_reduced": "LiSbPHO5",
"formula_anonymous": "ABCDE5",
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"spacegroup": 2
},
{
"id": "jvasp-57133",
"created_at": "2022-09-04T14:38:31.521207Z",
"updated_at": "2022-09-04T14:38:31.521228Z",
"structure_string": "Li2 Pr4 C4 N8 F6\n1.0\n6.594394 0.000000 0.000000\n-3.297197 5.278673 -2.481479\n0.000000 0.015921 8.535882\nLi Pr C N F\n2 4 4 8 6\ndirect\n0.905134 -0.000000 0.750000 Li\n0.094865 -0.000000 0.250000 Li\n0.290577 0.572966 0.667852 Pr\n0.709422 0.427033 0.332147 Pr\n0.717610 0.427033 0.832147 Pr\n0.282389 0.572966 0.167853 Pr\n0.274109 0.047826 0.952974 C\n0.773715 0.047826 0.452974 C\n0.226283 0.952173 0.547025 C\n0.725889 0.952173 0.047025 C\n0.712084 0.827250 0.366966 N\n0.163372 0.727351 0.463662 N\n0.884834 0.172750 0.133033 N\n0.836627 0.272648 0.536338 N\n0.287915 0.172750 0.633033 N\n0.563977 0.727351 0.963662 N\n0.436022 0.272648 0.036338 N\n0.115165 0.827249 0.866966 N\n0.307182 0.370456 0.365377 F\n0.393884 -0.000000 0.250000 F\n0.692816 0.629543 0.634623 F\n0.606115 -0.000000 0.750000 F\n0.936725 0.629543 0.134623 F\n0.063273 0.370456 0.865377 F\n",
"nsites": 24,
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"elements": [
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"C",
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],
"chemical_system": "C-F-Li-N-Pr",
"density": 4.755057481201446,
"density_atomic": 0.08070167688131845,
"volume": 297.3915899578505,
"volume_molar": 7.462225064859909,
"formula_full": "Li2 Pr4 C4 N8 F6",
"formula_reduced": "LiPr2C2N4F3",
"formula_anonymous": "AB2C2D3E4",
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"spacegroup": 15
},
{
"id": "jvasp-111945",
"created_at": "2022-09-04T14:38:50.005669Z",
"updated_at": "2022-09-04T14:38:50.005687Z",
"structure_string": "Li4 Ni3 Sb1 P4 O16\n1.0\n6.196045 0.000000 0.000000\n0.000000 4.746154 0.082235\n0.000000 0.061421 10.256820\nLi Ni Sb P O\n4 3 1 4 16\ndirect\n0.249143 0.002079 0.024101 Li\n0.750856 0.002079 0.024101 Li\n0.743776 0.488107 0.476598 Li\n0.256223 0.488107 0.476598 Li\n0.500000 0.973795 0.274188 Ni\n0.500000 0.541289 0.784489 Ni\n0.000000 0.462463 0.221752 Ni\n0.000000 0.023449 0.716432 Sb\n0.500000 0.091852 0.582361 P\n0.500000 0.422830 0.096296 P\n0.000000 0.577927 0.922810 P\n0.000000 0.907395 0.396669 P\n0.697710 0.237530 0.648384 O\n0.000000 0.231092 0.400970 O\n0.000000 0.256225 0.930991 O\n0.299392 0.285192 0.166736 O\n0.700608 0.285192 0.166736 O\n0.500000 0.308607 0.954909 O\n0.000000 0.715508 0.057653 O\n0.203386 0.778195 0.332541 O\n0.197354 0.704153 0.842454 O\n0.500000 0.747972 0.099384 O\n0.500000 0.770944 0.599116 O\n0.796613 0.778195 0.332541 O\n0.302289 0.237530 0.648384 O\n0.000000 0.773018 0.541040 O\n0.802645 0.704153 0.842454 O\n0.500000 0.205105 0.439317 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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"Ni",
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"P",
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],
"chemical_system": "Li-Ni-O-P-Sb",
"density": 3.8843261045720223,
"density_atomic": 0.09283975204291742,
"volume": 301.59494595651574,
"volume_molar": 6.4865972037668955,
"formula_full": "Li4 Ni3 Sb1 P4 O16",
"formula_reduced": "Li4Ni3Sb(PO4)4",
"formula_anonymous": "AB3C4D4E16",
"energy_above_hull": 2.5874018321428567,
"spacegroup": 6
},
{
"id": "jvasp-12711",
"created_at": "2022-09-04T14:38:10.699714Z",
"updated_at": "2022-09-04T14:38:10.699731Z",
"structure_string": "Li4 Ni2 P2 O8 F2\n1.0\n5.296925 -0.020582 -0.011559\n-0.384887 5.283392 -0.020481\n-2.344778 -2.501020 6.455707\nLi Ni P O F\n4 2 2 8 2\ndirect\n0.095765 0.521635 0.078799 Li\n0.530875 0.222417 0.861603 Li\n0.481753 0.907808 0.459271 Li\n0.780531 0.472369 0.676306 Li\n0.005390 0.001350 0.022117 Ni\n0.001951 0.997924 0.515769 Ni\n0.653393 0.350014 0.268940 P\n0.352663 0.650573 0.768993 P\n0.359383 0.283682 0.106121 O\n0.719390 0.644054 0.431577 O\n0.655215 0.705630 0.912418 O\n0.844214 0.316168 0.144589 O\n0.687290 0.159418 0.393466 O\n0.298016 0.347984 0.625760 O\n0.323843 0.856295 0.656605 O\n0.146693 0.679258 0.881177 O\n0.861135 0.141977 0.768928 F\n0.130375 0.873081 0.268976 F\n",
"nsites": 18,
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"elements": [
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"Ni",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Ni-O-P",
"density": 3.4382119363505246,
"density_atomic": 0.09989461053860284,
"volume": 180.18990116633128,
"volume_molar": 6.0284941575229745,
"formula_full": "Li4 Ni2 P2 O8 F2",
"formula_reduced": "Li2NiPO4F",
"formula_anonymous": "ABCD2E4",
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"spacegroup": 5
},
{
"id": "jvasp-119594",
"created_at": "2022-09-04T14:38:49.423227Z",
"updated_at": "2022-09-04T14:38:49.423254Z",
"structure_string": "Li4 Nb3 V3 Fe2 O16\n1.0\n5.932551 0.044644 0.096045\n2.950448 5.147039 0.096045\n0.049450 0.028901 9.868093\nLi Nb V Fe O\n4 3 3 2 16\ndirect\n0.343319 0.343318 0.100810 Li\n0.984048 0.984047 0.001746 Li\n0.982560 0.982559 0.509594 Li\n0.669568 0.669568 0.609223 Li\n0.169556 0.169556 0.783940 Nb\n0.839513 0.346686 0.285425 Nb\n0.346687 0.839512 0.285425 Nb\n0.178517 0.646427 0.786432 V\n0.826904 0.826903 0.286037 V\n0.646428 0.178516 0.786432 V\n0.338290 0.338289 0.508135 Fe\n0.666699 0.666698 0.996201 Fe\n0.835885 0.835884 0.889307 O\n0.830045 0.318732 0.898107 O\n0.667762 0.667762 0.411917 O\n0.520202 0.981368 0.163314 O\n0.981369 0.520201 0.163314 O\n0.162803 0.162803 0.409419 O\n0.032953 0.488804 0.662523 O\n0.485376 0.485375 0.668881 O\n0.159071 0.677785 0.395969 O\n-0.001665 -0.001665 0.181852 O\n-0.003463 -0.003463 0.689059 O\n0.329201 0.329201 0.906116 O\n0.523359 0.523359 0.156369 O\n0.677786 0.159070 0.395969 O\n0.488805 0.032952 0.662523 O\n0.318733 0.830044 0.898107 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.57763008438591,
"density_atomic": 0.09333626110209026,
"volume": 299.99058960990396,
"volume_molar": 6.4520912760936975,
"formula_full": "Li4 Nb3 V3 Fe2 O16",
"formula_reduced": "Li4Nb3V3(FeO8)2",
"formula_anonymous": "A2B3C3D4E16",
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},
{
"id": "jvasp-48610",
"created_at": "2022-09-04T14:37:05.593311Z",
"updated_at": "2022-09-04T14:37:05.593333Z",
"structure_string": "Li1 Nb1 Te2 W1 O12\n1.0\n5.107997 -0.000587 -0.000398\n-0.002268 5.381332 -0.032451\n-0.006099 -0.444567 7.415912\nLi Nb Te W O\n1 1 2 1 12\ndirect\n0.501778 0.928407 0.281941 Li\n0.506237 0.504114 0.506597 Nb\n0.004779 0.008238 0.494341 Te\n0.493465 0.504595 0.998841 Te\n0.993848 0.006215 0.989692 W\n0.693615 0.200535 0.941391 O\n0.314383 0.186324 0.429096 O\n0.824259 0.315634 0.554434 O\n0.192743 0.303414 0.056002 O\n0.376783 0.506601 0.755031 O\n0.801105 0.705915 0.938941 O\n0.874282 0.010945 0.244333 O\n0.197019 0.710172 0.435535 O\n0.694309 0.827053 0.546182 O\n0.305951 0.817910 0.059428 O\n0.611953 0.520018 0.241172 O\n0.112135 0.005034 0.749605 O\n",
"nsites": 17,
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"elements": [
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],
"chemical_system": "Li-Nb-O-Te-W",
"density": 5.9558996439287775,
"density_atomic": 0.08342592110647397,
"volume": 203.77359667750525,
"volume_molar": 7.218548719784735,
"formula_full": "Li1 Nb1 Te2 W1 O12",
"formula_reduced": "LiNbTe2WO12",
"formula_anonymous": "ABCD2E12",
"energy_above_hull": 3.201250407843137,
"spacegroup": 1
},
{
"id": "jvasp-119003",
"created_at": "2022-09-04T14:38:32.326319Z",
"updated_at": "2022-09-04T14:38:32.326347Z",
"structure_string": "Li4 Nb3 Ni3 Te2 O16\n1.0\n6.075136 -0.078873 0.076096\n3.118806 5.214072 0.076096\n0.033874 0.018920 10.380062\nLi Nb Ni Te O\n4 3 3 2 16\ndirect\n0.665224 0.665223 0.901021 Li\n0.994103 0.994102 0.981743 Li\n0.994009 0.994008 0.501056 Li\n0.335393 0.335393 0.406413 Li\n0.843018 0.343983 0.219495 Nb\n0.343983 0.843017 0.219495 Nb\n0.181447 0.181447 0.731257 Nb\n0.657116 0.167750 0.715721 Ni\n0.167750 0.657116 0.715721 Ni\n0.828936 0.828935 0.210720 Ni\n0.670693 0.670692 0.518506 Te\n0.359965 0.359965 0.991649 Te\n0.144343 0.144343 0.100970 O\n0.685292 0.180040 0.088949 O\n0.324174 0.324174 0.602360 O\n0.013455 0.481729 0.835510 O\n0.481729 0.013456 0.835510 O\n0.834161 0.834160 0.603595 O\n0.482423 0.995506 0.323164 O\n0.507602 0.507602 0.321851 O\n0.331307 0.835798 0.603487 O\n0.002975 0.002975 0.800511 O\n0.994437 0.994436 0.314434 O\n0.661926 0.661925 0.101653 O\n0.484096 0.484096 0.847141 O\n0.835798 0.331307 0.603487 O\n0.995507 0.482422 0.323164 O\n0.180041 0.685291 0.088949 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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],
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"density": 4.98033736107754,
"density_atomic": 0.08450626748531245,
"volume": 331.33637105515896,
"volume_molar": 7.126265233577704,
"formula_full": "Li4 Nb3 Ni3 Te2 O16",
"formula_reduced": "Li4Nb3Ni3(TeO8)2",
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},
{
"id": "jvasp-120596",
"created_at": "2022-09-04T14:38:53.582537Z",
"updated_at": "2022-09-04T14:38:53.582563Z",
"structure_string": "Li4 Nb2 Ni3 Sn3 O16\n1.0\n6.089798 -0.007593 0.087547\n3.016841 5.290026 0.087547\n0.020723 0.012020 9.760862\nLi Nb Ni Sn O\n4 2 3 3 16\ndirect\n0.676621 0.676623 0.897674 Li\n0.982477 0.982479 0.985562 Li\n0.991359 0.991362 0.499656 Li\n0.332831 0.332832 0.406835 Li\n0.674843 0.674844 0.500135 Nb\n0.351551 0.351552 0.977979 Nb\n0.829266 0.829268 0.214456 Ni\n0.661198 0.171255 0.712460 Ni\n0.171254 0.661199 0.712460 Ni\n0.170410 0.170411 0.715924 Sn\n0.832895 0.337717 0.214177 Sn\n0.337715 0.832896 0.214177 Sn\n0.161261 0.161262 0.091437 O\n0.663498 0.169718 0.092833 O\n0.336747 0.336748 0.608772 O\n0.039044 0.480855 0.851042 O\n0.480854 0.039045 0.851042 O\n0.828939 0.828941 0.594272 O\n0.516619 0.960163 0.345937 O\n0.512761 0.512763 0.342321 O\n0.335195 0.834370 0.587976 O\n0.996069 0.996071 0.802791 O\n0.994862 0.994864 0.313906 O\n0.668014 0.668015 0.100155 O\n0.489516 0.489517 0.847098 O\n0.834369 0.335196 0.587976 O\n0.960162 0.516621 0.345937 O\n0.169717 0.663499 0.092833 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 5.2866489487428625,
"density_atomic": 0.08898528467573433,
"volume": 314.65876748085975,
"volume_molar": 6.7675692469208855,
"formula_full": "Li4 Nb2 Ni3 Sn3 O16",
"formula_reduced": "Li4Nb2Ni3Sn3O16",
"formula_anonymous": "A2B3C3D4E16",
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},
{
"id": "jvasp-40648",
"created_at": "2022-09-04T14:37:57.685347Z",
"updated_at": "2022-09-04T14:37:57.685375Z",
"structure_string": "Li4 Nb3 Fe3 Sb2 O16\n1.0\n-6.067179 0.102228 0.019513\n2.877247 5.175638 -0.004079\n-0.002767 -0.136867 -10.404070\nLi Nb Fe Sb O\n4 3 3 2 16\ndirect\n0.674211 0.332260 0.900560 Li\n-0.009502 0.009419 0.004198 Li\n0.003228 0.012425 0.486506 Li\n0.335539 0.669322 0.391821 Li\n0.816962 0.643177 0.223798 Nb\n0.173281 0.805913 0.710070 Nb\n0.681143 0.830002 0.725010 Nb\n0.817957 0.181512 0.217798 Fe\n0.170428 0.352333 0.707204 Fe\n0.334464 0.160493 0.216582 Fe\n0.639550 0.294654 0.493441 Sb\n0.320183 0.647494 0.018977 Sb\n0.127772 0.311485 0.116504 O\n0.145502 0.831167 0.103001 O\n0.373810 0.693813 0.595249 O\n0.513925 0.509879 0.809322 O\n0.025192 0.519250 0.831846 O\n0.866629 0.701537 0.602335 O\n0.976896 0.491189 0.334999 O\n0.523306 0.032584 0.332978 O\n0.845729 0.152784 0.601427 O\n0.004187 0.994646 0.820166 O\n0.982320 0.003475 0.307463 O\n0.662361 0.340150 0.100083 O\n0.495794 0.983208 0.819869 O\n0.299810 0.135624 0.596311 O\n0.515125 0.498175 0.326828 O\n0.683900 0.862033 0.113502 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Nb",
"Fe",
"Sb",
"O"
],
"chemical_system": "Fe-Li-Nb-O-Sb",
"density": 4.902301816162953,
"density_atomic": 0.084910283643446,
"volume": 329.75982176172187,
"volume_molar": 7.092357370148573,
"formula_full": "Li4 Nb3 Fe3 Sb2 O16",
"formula_reduced": "Li4Nb3Fe3(SbO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy_above_hull": 3.1984333178571425,
"spacegroup": 1
},
{
"id": "jvasp-117092",
"created_at": "2022-09-04T14:38:46.551828Z",
"updated_at": "2022-09-04T14:38:46.551857Z",
"structure_string": "Li4 Nb2 Fe3 Co3 O16\n1.0\n5.764494 0.026191 0.064086\n2.892945 4.986076 0.064086\n-0.076987 -0.044572 9.396277\nLi Nb Fe Co O\n4 2 3 3 16\ndirect\n0.668388 0.668389 0.101192 Li\n0.000298 0.000298 0.004780 Li\n-0.000023 -0.000023 0.503669 Li\n0.334450 0.334451 0.604737 Li\n0.667179 0.667181 0.505935 Nb\n0.331443 0.331444 0.004260 Nb\n0.830514 0.830517 0.783154 Fe\n0.175512 0.655757 0.283302 Fe\n0.655755 0.175513 0.283302 Fe\n0.167848 0.167849 0.285561 Co\n0.337484 0.831134 0.784729 Co\n0.831131 0.337487 0.784729 Co\n0.163103 0.163104 0.901478 O\n0.161862 0.673866 0.900057 O\n0.331703 0.331704 0.390971 O\n0.482901 0.036223 0.166482 O\n0.036222 0.482902 0.166482 O\n0.837267 0.837269 0.399887 O\n0.966297 0.516543 0.666371 O\n0.518159 0.518161 0.666112 O\n0.833338 0.327887 0.401179 O\n-0.001572 -0.001572 0.194073 O\n-0.001431 -0.001431 0.692157 O\n0.668279 0.668282 0.887799 O\n0.485420 0.485422 0.162088 O\n0.327886 0.833340 0.401179 O\n0.516541 0.966300 0.666371 O\n0.673864 0.161864 0.900057 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Nb",
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-Li-Nb-O",
"density": 5.016939752521974,
"density_atomic": 0.10393835520869874,
"volume": 269.3904472875153,
"volume_molar": 5.793954260588491,
"formula_full": "Li4 Nb2 Fe3 Co3 O16",
"formula_reduced": "Li4Nb2Fe3Co3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy_above_hull": 3.2549801428571423,
"spacegroup": 8
}
]
}